N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

C19H31N3O4S — CID 20630803

IUPACN-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)C)CC2)cn1
InChIInChI=1S/C19H31N3O4S/c1-4-5-12-26-18-11-10-17(13-20-18)21-19(23)15-6-8-16(9-7-15)22-27(24,25)14(2)3/h10-11,13-16,22H,4-9,12H2,1-3H3,(H,21,23)
InChIKeyVHJBZDLUYZHTTI-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.09
Rot. Bonds9

About N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 20630803) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
PubChem CID20630803
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC NameN-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)C)CC2)cn1
InChIInChI=1S/C19H31N3O4S/c1-4-5-12-26-18-11-10-17(13-20-18)21-19(23)15-6-8-16(9-7-15)22-27(24,25)14(2)3/h10-11,13-16,22H,4-9,12H2,1-3H3,(H,21,23)
InChIKeyVHJBZDLUYZHTTI-UHFFFAOYSA-N
XLogP3.09
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(cyclopropylmethoxy)phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20630584
N-(3,4-diethoxyphenyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20629662
dodecanoic acid;N-(6-methoxy-3-pyridinyl)cyclopropanecarboxamide
CID 14304482
N-[6-[2-[butyl(methyl)amino]-2-oxoethoxy]-3-pyridinyl]cyclopropanecarboxamide
CID 53175000
N-(4-cyanophenyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20630510
1-(6-butoxy-3-pyridinyl)-3-methylurea
CID 134123210
N-[4-[acetyl(methyl)amino]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20630364
N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(hexan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 59582609
N-[4-(4-cyanophenyl)phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20630288
N-(3-fluorophenyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20629868
N-[6-(4-fluorophenoxy)-3-pyridinyl]cyclopropanecarboxamide
CID 117059029
N-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 55150610

Frequently Asked Questions

What is the IUPAC name of N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (CID 20630803) is N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is CCCCOc1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)C)CC2)cn1.
What is the InChIKey of N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is VHJBZDLUYZHTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-4-5-12-26-18-11-10-17(13-20-18)21-19(23)15-6-8-16(9-7-15)22-27(24,25)14(2)3/h10-11,13-16,22H,4-9,12H2,1-3H3,(H,21,23).
What are the key properties of N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butoxy-3-pyridinyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 20630803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).